Advances in Quantum Chemistry - 1st Edition - ISBN: 9780120348398, 9780080916149

Advances in Quantum Chemistry, Volume 39

1st Edition

Serial Editors: John Sabin
Serial Volume Editors: Per-Olov Lowdin Michael Zerner Erkki Brandas
Hardcover ISBN: 9780120348398
eBook ISBN: 9780080916149
Imprint: Academic Press
Published Date: 27th July 2001
Page Count: 381
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Table of Contents

Density Matrices and Phase-Space Functions Jens Peder Dahl

Correlation Corrected Hartree-Fock and Density Functional Computations on Periodic Polymers Janos Ladik, Ferenc Bogar, and Vick Van Doren

Effective Potential of a Single Excited State Along the Adiabatic Path Á. Nagy

Gradient Corrections to the Kinetic-Energy Density Functional Stemming from a Regular Two-Component Relativistic Hamiltonian P. Tz. Yotov, F. E. Zakhariev, Ya. I. Delchev, and J. Maruani

An Attempt to Release the Constrained Search Approach in the Density Functional Theory Boris P. Zapol

Sturmian Expansions for Quantum Mechanical Many-Body Problems, and Hyperspherical Harmonics Vincenzo Aquilanti and John Avery

The A+BC Reaction by the Hyperqantization Algorithm: the Symmetric Hyperspherical Parametrization for J > 0 Vincenzo Aquilanti, Simonetta Cavalli, Dario De Fazio, and Alessandro Volpi

Distributed Gaussian Basis Sets: Variationally Optimized S-Type Sets V. N. Glushkov and Stephen Wilson

Similarities in the Rydberg Spectra of the Isovalent Radicals CH3 and SiH3 I. Martín, A. M. Velasco, and C. Lavín

Theoretical Study of Charge Transfer Mechanism in N4 + He Collisions at keV Energies Y. S. Tergiman and M. C. Bacchus-Montabonnel

Intermediate Hamiltonian Fock-Space Coupled-Cluster Method Arie Landau, Ephraim Eliav, and Uzi Kaldor

Full CI Solution of Perturbative Equations Gian Luigi Bendazzoli and Stefano Evangelisti

On the Generalized Brillouin-Wigner Perturbation Theory and the Many-Body Problem I. Hubac and Stephen Wilson

Multireference Brillouin-Wigner Methods for Many-Body Systems I. Hubac, P. Mach, and Stephen Wilson

The Dirac Equation in the Algebraic Approximation VII: A Comparison of Molecular Finite Difference and Finite Basis Set Calculations Using Distributed Gaussian Basis Sets Harry M. Quiney, V. N. Glushkov, and Stephen Wilson

Relativistic Multireference Møller-Plesset Perturbation Theory Calculations for the Term Energies and Transition Probabilities of Ions in the Nitrogen Isoelectronic Sequence Marius Jonas Vilkas and Yasuyuki Ishikawa

Reduced Density-Matrix Treatment of Spin-Spin Interaction Terms in Many-Electron Systems R. L. Pavlov, A. I. Kuleff, P. Tz. Yotov, and J. Maruani

A Method of Combined Treatment for the Evaluation of Core Excitation Energies in Molecules Involving Heavy Atoms: Application to CrF6, MoF6, and WF6 J. Maruani, A. Khoudir, A. Kuleff, M. Tronc, G. Giorgi, and C. Bonnelle

Spectroscopic Constants of Pb and Eka-lead Compounds: Comparison of Different Approaches Wenjian Liu, ChristophVan Wüllen, Young Kyu Han, Yoon Jeong Choi, and Yoon Sup Lee

Floquet States and Operator Algebra V. M. León, M. Martín, L. Sandoval, and A. Palma



Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area.

This Volume and Volume 40 will be thematic volumes based on the proceedings of the Fifth European Workshop on Quantum Systems in Chemistry and Physics which was held April 13-18, 2000, in Uppsala, Sweden. We published the proceedings from a previous meeting in 1998. See Volumes 31 and 32.


Researchers in quantum chemistry, applied mathematics, biology and physics; universities and industrial research and development groups working on biological molecules and new materials, such as semiconductor chips, polymers, and alloys.


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"Quantum chemistry has emerged as a subject in its own right. The Appearance of a review publication which surveys recent achievements in the field is therefore very appropriate and, when it has the quality of this volume, is most welcome." @source:--PROCEEDINGS OF THE THE PHYSICAL SOCIETY @qu:"The juxtaposition of the oldest of quantum chemical studies, atomic structure, and one of the newest, quantum biology, highlights the importance of quantum theory in modern chemistry. Thus, having first opened the book in search of a particular article, the reader is stimulated to delve into fields of which he has but a superficial knowledge. In this way the book can be instrumental in broadening the interests and background of those who turn to it." @source:--THE ROYAL INSTITUTE OF CHEMISTRY

About the Serial Editors

John Sabin Serial Editor

John R. Sabin is Professor of Physics and Chemistry Emeritus at the University of Florida, and Adjungeret Professor at the University of Southern Denmark. He received the AB degree from Williams College in 1962 and the PhD from the University of New Hampshire in 1966. Thereafter he was a postdoctoral student at Uppsala University and at Northwestern University. He was Assistant Professor at the University of Missouri for three years (1968-1971) and then came to the University of Florida where he has been since.

Sabin’s research interest is in the theoretical description of the interaction of fast charged baryon projectiles with atomic and molecular targets, both as neutrals and ions. In this work, he uses molecular quantum mechanics to describe such interactions. In particular, he is interested in the mechanism of absorption of the projectile’s mechanical energy by the target, where it is mostly converted to electronic energy, which is measured by the target’s mean excitation energy. He has written some 250 articles in this and related fields.

Sabin is editor of Advances in Quantum Chemistry and has been editor of the International Journal of Quantum Chemistry. He has edited some 90 volumes and proceedings.

Affiliations and Expertise

Quantum Theory Project, University of Florida, Gainesville, FL, USA

About the Serial Volume Editors

Per-Olov Lowdin Serial Volume Editor

Affiliations and Expertise

Quantum Chemistry Group, Uppsala University, Sweden, and Quantum Theory Project, University of Florida, Gainesville, U.S.A.

Michael Zerner Serial Volume Editor

Affiliations and Expertise

Quantum Theory Project, University of Florida, Gainesville, U.S.A.

Erkki Brandas Serial Volume Editor

Erkki Brändas was born in Tampere, Finland in July1940 and was, as a Finnish war child, transported to Sweden in February 1942, finally adopted by his Swedish parents and given Swedish citizenship in 1947. He received his FL (PhD) in 1969 and Doctor of Philosophy (habilitation) in 1972, both at Uppsala University. Except for guest professorships in USA, Germany, Israel, he spent his professional career in Uppsala employed as Assistant- Associate- and Full Professor from 1975 until retirement in 2007. In addition to serving as chairman of the department of Quantum Chemistry, he was appointed Executive Director of the Uppsala Graduate School Advanced Instrumentation and Measurement supervising the doctoral education of 35 PhD’s from 1997-2007. He has served on various international scientific and editorial boards, e.g. Wiley, Elsevier and Springer including the service as Editor-in-Chief for the International Journal of Quantum Chemistry, Series Editor of the Advances in Quantum Chemistry. He is the current President of the International Society for Theoretical Chemical Physics, since 15 years, chairing a variety of international congresses and other numerous meetings, schools and workshops. He has published over 260 articles and edited more than 50 books on fundamental theoretical chemical physics from research on atoms, molecules and solid-state physics to complex enough systems in biology – from the microscopic realm to the cosmological rank.

Affiliations and Expertise

Uppsala University, Sweden